General Information of the Compound
Compound ID
CP0479783
Compound Name
3-(2-chlorophenyl)-N-(4-chlorophenyl)-N-methyl-1,2-oxazole-4-carboxamide
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Structure
Formula
C17H12Cl2N2O2
Molecular Weight
347.201
Canonical SMILES
CN(C(=O)c1conc1-c1ccccc1Cl)c1ccc(Cl)cc1
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InChI
InChI=1S/C17H12Cl2N2O2/c1-21(12-8-6-11(18)7-9-12)17(22)14-10-23-20-16(14)13-4-2-3-5-15(13)19/h2-10H,1H3
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InChIKey
BGKSZURFTXDSNL-UHFFFAOYSA-N
Physicochemical Property
logP
4.925
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
46.34
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 46232658
ChEMBL ID
CHEMBL592158
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 1258.93 nM
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